SS QQQQ U U AAA DDDD S S Q Q U U A A D D S Q Q U U A A D D SS Q Q U U AAAAA D D S Q Q U U A A D D S Q Q U U A A D D S S Q Q Q U U A A D D SS QQQQ UUU A A DDDD Q Titrace META-CAPAZOXU Ni-solí Jindøich Èapek METAL1 METAL2 LIGAND1 LIGAND2 PROTON HYDROXO ******** ******** ********* ********* ******** ********* NI ABSENT META ABSENT ABSENT ABSENT SPECIES FORMULA LOG BETA F OR V MOL.ABS. 1 NI(1)META(1).................. 7.5000 VARY VARY 2 NI(1)META(2).................. 13.2000 VARY VARY NUMBER OF METALS = 1 NUMBER OF LIGANDS = 1 NUMBER OF COMPLEXES = 2 NUMBER OF CONSTANT TO BE VARIED = 2 NUMBER OF SETS OF MOLAR ABSORPTIVITIES TO BE FOUND = 3 THE FOLLOWING#MOL. ABS. OF THE COMPONENT(S) WILL BE VARIED. I.E... META THE MOL. ABS. OF ALL OTHER COMPONENTS WILL BE FIXED THE FOLLOWING SPECIES AND/OR COMPLEXES HAVE FIXED (ZERO OR READ IN) MOL.ABS. NI MTL2 IS ABSENT LIG2 IS ABSENT *** BRONSTED CONSTANTS WILL BE CALCULATED *** NUMBER OF CYCLES DESIRED = 99 TEMPERATURE IS 25.0DEGREE C SPECIAL REGION COVERED IS 380.0 TO 650.0 AT 10.0 INTERVALS ABSORBANCE MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E M E A S U R E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.3421 0.3315 0.3278 0.3361 0.3569 0.3896 0.4355 0.4906 0.5534 0.6180 0.6619 0.6702 0.6454 0.5797 0.4636 0.3246 0.2006 0.1061 0.0479 0.0214 0.0119 0.0088 0.0078 0.0075 0.0074 0.0073 0.0073 0.0074 2 0.3463 0.3460 0.3516 0.3670 0.3917 0.4246 0.4667 0.5147 0.5665 0.6162 0.6426 0.6327 0.5927 0.5199 0.4098 0.2858 0.1763 0.0928 0.0418 0.0187 0.0105 0.0078 0.0070 0.0067 0.0066 0.0064 0.0064 0.0065 3 0.3515 0.3618 0.3774 0.4005 0.4294 0.4627 0.5013 0.5417 0.5818 0.6155 0.6230 0.5941 0.5381 0.4583 0.3547 0.2460 0.1521 0.0809 0.0376 0.0182 0.0112 0.0088 0.0079 0.0075 0.0072 0.0070 0.0069 0.0068 4 0.3556 0.3781 0.4055 0.4377 0.4717 0.5055 0.5397 0.5712 0.5976 0.6126 0.5983 0.5480 0.4749 0.3876 0.2909 0.1986 0.1222 0.0656 0.0318 0.0167 0.0112 0.0092 0.0085 0.0081 0.0079 0.0076 0.0074 0.0073 5 0.3585 0.3913 0.4289 0.4692 0.5078 0.5421 0.5725 0.5961 0.6108 0.6091 0.5758 0.5076 0.4198 0.3264 0.2353 0.1565 0.0954 0.0521 0.0269 0.0156 0.0114 0.0099 0.0094 0.0092 0.0091 0.0089 0.0088 0.0089 6 0.3586 0.4028 0.4519 0.5012 0.5449 0.5796 0.6054 0.6202 0.6212 0.6006 0.5461 0.4585 0.3556 0.2561 0.1711 0.1064 0.0619 0.0339 0.0187 0.0117 0.0089 0.0079 0.0074 0.0072 0.0070 0.0068 0.0066 0.0065 7 0.3589 0.4080 0.4621 0.5152 0.5601 0.5932 0.6151 0.6238 0.6170 0.5866 0.5226 0.4284 0.3221 0.2231 0.1428 0.0851 0.0481 0.0268 0.0158 0.0106 0.0085 0.0077 0.0073 0.0072 0.0070 0.0069 0.0069 0.0069 8 0.3644 0.4160 0.4723 0.5259 0.5690 0.5981 0.6145 0.6168 0.6033 0.5661 0.4973 0.4021 0.2985 0.2042 0.1294 0.0768 0.0440 0.0258 0.0166 0.0122 0.0104 0.0097 0.0094 0.0092 0.0091 0.0088 0.0087 0.0087 9 0.3661 0.4194 0.4771 0.5308 0.5717 0.5968 0.6080 0.6046 0.5851 0.5422 0.4700 0.3752 0.2751 0.1858 0.1159 0.0674 0.0377 0.0215 0.0135 0.0098 0.0082 0.0075 0.0072 0.0071 0.0071 0.0070 0.0070 0.0071 10 0.3717 0.4269 0.4860 0.5397 0.5779 0.5982 0.6035 0.5934 0.5674 0.5185 0.4430 0.3492 0.2535 0.1700 0.1059 0.0622 0.0358 0.0216 0.0146 0.0113 0.0099 0.0092 0.0089 0.0088 0.0087 0.0086 0.0086 0.0086 11 0.3726 0.4281 0.4874 0.5408 0.5777 0.5961 0.5989 0.5863 0.5578 0.5066 0.4298 0.3365 0.2426 0.1615 0.0996 0.0577 0.0326 0.0193 0.0128 0.0099 0.0087 0.0082 0.0081 0.0080 0.0080 0.0079 0.0079 0.0079 12 0.3724 0.4284 0.4879 0.5413 0.5779 0.5957 0.5979 0.5846 0.5554 0.5037 0.4266 0.3335 0.2400 0.1595 0.0982 0.0567 0.0319 0.0188 0.0124 0.0095 0.0082 0.0077 0.0074 0.0073 0.0072 0.0071 0.0071 0.0070 13 0.3725 0.4284 0.4879 0.5409 0.5772 0.5948 0.5968 0.5833 0.5541 0.5024 0.4254 0.3325 0.2395 0.1594 0.0985 0.0573 0.0327 0.0196 0.0132 0.0103 0.0091 0.0086 0.0083 0.0082 0.0081 0.0080 0.0079 0.0080 14 0.3734 0.4292 0.4886 0.5416 0.5777 0.5950 0.5967 0.5830 0.5535 0.5017 0.4247 0.3321 0.2393 0.1595 0.0988 0.0577 0.0332 0.0201 0.0136 0.0107 0.0095 0.0090 0.0088 0.0088 0.0087 0.0086 0.0085 0.0084 TRACE= 3.475179 FOR SECOND MOMENT OF ABSORBANCE MATRIX (SQUARE MATRIX) OF N= 28 COLUMNS AND 14 ROWS I(RANK) EIGENVALUE SUM OF EIGENV. TRACE MINUS SUM OF E. DEGREE OF FR. RESID.STAND.DEV. 1 3.363969 3.363970 0.111210 27 0.064178 2 0.110025 3.473994 0.001185 26 0.006751 3 0.001174 3.475169 0.000010 25 0.000644 4 0.000007 3.475176 0.000003 24 0.000361 5 0.000003 3.475179 0.000000 23 0.000107 6 0.000000 3.475179 0.000000 22 0.000064 7 0.000000 3.475179 0.000000 21 0.000040 8 0.000000 3.475179 0.000000 20 0.000038 9 0.000000 3.475179 0.000000 19 0.000037 10 0.000000 3.475179 0.000000 18 0.000036 11 0.000000 3.475179 0.000000 17 0.000035 12 0.000000 3.475179 0.000000 16 0.000034 13 0.000000 3.475179 0.000000 15 0.000033 14 0.000000 3.475179 0.000000 14 0.000032 15 0.000000 3.475179 0.000000 13 0.000030 16 0.000000 3.475179 0.000000 12 0.000029 17 0.000000 3.475179 0.000000 11 0.000028 18 0.000000 3.475179 0.000000 10 0.000027 19 0.000000 3.475179 0.000000 9 0.000026 20 0.000000 3.475179 0.000000 8 0.000025 21 0.000000 3.475179 0.000000 7 0.000025 22 0.000000 3.475179 0.000000 6 0.000024 23 0.000000 3.475179 0.000000 5 0.000023 24 0.000000 3.475179 0.000000 4 0.000022 25 0.000000 3.475179 0.000000 3 0.000020 26 0.000000 3.475179 0.000000 2 0.000020 27 0.000000 3.475179 0.000000 1 0.000019 SEARCH OF FATAL ABSORBANCE VALUES AND FOLLOWING CORRECTIONS SOL. WAVELENGTH AND CORRECTION N O C O R R E C T I O N S KNOWN AND FIXED MOLAR ABSORPTIVITIES HEADING 1#REFERS TO THE SPECIES NI HEADING 2#REFERS TO THE SPECIES MTL2 IS ABSENT HEADING 4#REFERS TO THE SPECIES LIG2 IS ABSENT 1 2 4 380.00 0.0000D-01 0.0000D-01 0.0000D-01 390.00 0.0000D-01 0.0000D-01 0.0000D-01 400.00 0.0000D-01 0.0000D-01 0.0000D-01 410.00 0.0000D-01 0.0000D-01 0.0000D-01 420.00 0.0000D-01 0.0000D-01 0.0000D-01 430.00 0.0000D-01 0.0000D-01 0.0000D-01 440.00 0.0000D-01 0.0000D-01 0.0000D-01 450.00 0.0000D-01 0.0000D-01 0.0000D-01 460.00 0.0000D-01 0.0000D-01 0.0000D-01 470.00 0.0000D-01 0.0000D-01 0.0000D-01 480.00 0.0000D-01 0.0000D-01 0.0000D-01 490.00 0.0000D-01 0.0000D-01 0.0000D-01 500.00 0.0000D-01 0.0000D-01 0.0000D-01 510.00 0.0000D-01 0.0000D-01 0.0000D-01 520.00 0.0000D-01 0.0000D-01 0.0000D-01 530.00 0.0000D-01 0.0000D-01 0.0000D-01 540.00 0.0000D-01 0.0000D-01 0.0000D-01 550.00 0.0000D-01 0.0000D-01 0.0000D-01 560.00 0.0000D-01 0.0000D-01 0.0000D-01 570.00 0.0000D-01 0.0000D-01 0.0000D-01 580.00 0.0000D-01 0.0000D-01 0.0000D-01 590.00 0.0000D-01 0.0000D-01 0.0000D-01 600.00 0.0000D-01 0.0000D-01 0.0000D-01 610.00 0.0000D-01 0.0000D-01 0.0000D-01 620.00 0.0000D-01 0.0000D-01 0.0000D-01 630.00 0.0000D-01 0.0000D-01 0.0000D-01 640.00 0.0000D-01 0.0000D-01 0.0000D-01 650.00 0.0000D-01 0.0000D-01 0.0000D-01 1Titrace META-CAPAZOXU Ni-solí Jindøich Èapek COMPOSITION OF SOLUTIONS USED TO OBTAIN SPECTRA SPECTRUM METAL 1 METAL 2 LIGAND 1 LIGAND 2 PH PATHLENGTH L1/M1 L2/M1 L1/M2 L2/M2 H/L1 H/L2 NUMBER ------------- MOLES PER LITER ------------- (CMS.) ------------------CONCENTRATION RATIO------------------ 1 9.7820D-06 0.0000D-01 1.8700D-04 0.0000D-01 4.778 0.198 19.12 0.00 0.00 0.00 0.09********** 2 2.5430D-05 0.0000D-01 1.8700D-04 0.0000D-01 4.776 0.198 7.35 0.00 0.00 0.00 0.09********** 3 4.1080D-05 0.0000D-01 1.8700D-04 0.0000D-01 4.774 0.198 4.55 0.00 0.00 0.00 0.09********** 4 5.6730D-05 0.0000D-01 1.8700D-04 0.0000D-01 4.773 0.198 3.30 0.00 0.00 0.00 0.09********** 5 7.2380D-05 0.0000D-01 1.8700D-04 0.0000D-01 4.771 0.198 2.58 0.00 0.00 0.00 0.09********** 6 9.1950D-05 0.0000D-01 1.8700D-04 0.0000D-01 4.769 0.198 2.03 0.00 0.00 0.00 0.09********** 7 1.1150D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.767 0.198 1.68 0.00 0.00 0.00 0.09********** 8 1.3300D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.765 0.198 1.41 0.00 0.00 0.00 0.09********** 9 1.5650D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.763 0.198 1.19 0.00 0.00 0.00 0.09********** 10 1.9560D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.759 0.198 0.96 0.00 0.00 0.00 0.09********** 11 2.5430D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.753 0.198 0.74 0.00 0.00 0.00 0.09********** 12 3.7170D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.742 0.198 0.50 0.00 0.00 0.00 0.10********** 13 5.6730D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.724 0.198 0.33 0.00 0.00 0.00 0.10********** 14 9.5860D-04 0.0000D-01 1.8700D-04 0.0000D-01 4.690 0.198 0.20 0.00 0.00 0.00 0.11********** INTERMEDIATE CALCULATIONS COEFFICIENT MATRIX CC = 0.208105D+04 -0.113249D+04 CC = -0.113249D+04 0.618280D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.435276D+02 DE = -0.143452D-01 CK= 0.225053D+02 DE = 0.807446D-02 BC(INVERT) = 0.149076D+00 0.273058D+00 BC(INVERT) = 0.273058D+00 0.501770D+00 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)=-5.931E-01 CORRELATION MATRIX 0.100000D+01 0.998387D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA WITH THE INPUT#CONSTANTS IS 1.0489D-01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.0490D-01 1 7.1563 0.0405 SHIFT= -0.3437 2 12.9035 0.0743 SHIFT= -0.2965 1 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.161140D+02 0.278874D+01 CC = 0.278874D+01 0.150495D+01 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.663636D+01 DE = 0.203428D-03 CK= -0.163247D+01 DE = -0.843226D-04 BC(INVERT) = 0.913551D-01 -0.169285D+00 BC(INVERT) = -0.169285D+00 0.978165D+00 CORRELATION MATRIX 0.100000D+01 -0.566299D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 9.2935D-02 1 6.8264 0.0281 SHIFT= -0.3299 2 12.4301 0.0919 SHIFT= -0.4734 2 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.652457D+01 0.166727D+02 CC = 0.166727D+02 0.786466D+03 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.175792D+01 DE = -0.349874D-02 CK= -0.695357D+02 DE = 0.125992D-01 BC(INVERT) = 0.162045D+00 -0.343528D-02 BC(INVERT) = -0.343528D-02 0.134434D-02 OVERSHIFT, VARIABLE CONSTANT NO. 1 X(I)= 5.237E-01 CORRELATION MATRIX 0.100000D+01 -0.232750D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6102D-01 1 7.0883 0.0648 SHIFT= 0.2619 2 12.3305 0.0059 SHIFT= -0.0995 3 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.900916D-02 -0.529062D-02 CC = -0.529062D-02 0.339097D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.543144D-03 DE = -0.509400D-04 CK= 0.584161D-03 DE = 0.316050D-04 BC(INVERT) = 0.132505D+04 0.206735D+04 BC(INVERT) = 0.206735D+04 0.352040D+04 OVERSHIFT, VARIABLE CONSTANT NO. 2 X(I)= 9.336E-01 CORRELATION MATRIX 0.100000D+01 0.957199D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 2.0823D-03 1 7.5763 0.0758 SHIFT= 0.4880 2 12.7974 0.1235 SHIFT= 0.4668 4 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.415466D-02 -0.281295D-02 CC = -0.281295D-02 0.212628D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.154286D-02 DE = -0.210451D-04 CK= 0.111938D-02 DE = 0.155480D-04 BC(INVERT) = 0.230792D+04 0.305324D+04 BC(INVERT) = 0.305324D+04 0.450956D+04 CORRELATION MATRIX 0.100000D+01 0.946419D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.6229D-03 1 7.4332 0.0780 SHIFT= -0.1430 2 13.1346 0.1090 SHIFT= 0.3372 5 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.100758D-01 -0.553328D-02 CC = -0.553328D-02 0.321919D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.665709D-03 DE = -0.668161D-04 CK= -0.321223D-03 DE = 0.401932D-04 BC(INVERT) = 0.177004D+04 0.304243D+04 BC(INVERT) = 0.304243D+04 0.554009D+04 CORRELATION MATRIX 0.100000D+01 0.971560D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5682D-03 1 7.6343 0.0660 SHIFT= 0.2010 2 13.3803 0.1167 SHIFT= 0.2458 6 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.777501D-02 -0.433377D-02 CC = -0.433377D-02 0.258161D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= 0.218050D-04 DE = -0.531058D-04 CK= -0.100730D-04 DE = 0.328629D-04 BC(INVERT) = 0.200047D+04 0.335820D+04 BC(INVERT) = 0.335820D+04 0.602479D+04 CORRELATION MATRIX 0.100000D+01 0.967319D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5681D-03 1 7.6441 0.0701 SHIFT= 0.0098 2 13.3929 0.1217 SHIFT= 0.0125 7 CYCLE(S) CALCULATED COEFFICIENT MATRIX CC = 0.768104D-02 -0.428428D-02 CC = -0.428428D-02 0.255486D-02 ELEMENTS OF CONSTANT VECTOR HALF-DIAGONAL ELEMENTS CK= -0.743570D-06 DE = -0.525442D-04 CK= 0.410381D-06 DE = 0.325608D-04 BC(INVERT) = 0.201344D+04 0.337636D+04 BC(INVERT) = 0.337636D+04 0.605328D+04 CORRELATION MATRIX 0.100000D+01 0.967129D+00 0.100000D+01 THE STANDARD DEVIATION IN THE ABSORBANCE DATA IS 1.5681D-03 1 7.6439 0.0704 SHIFT= -0.0001 2 13.3929 0.1220 SHIFT= 0.0000 8 CYCLE(S) CALCULATED *** CONVERGENCE ACHIEVED IN 8 CYCLES *** ***************************************************************************************************************************** ABSORBANCE MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. A B S O R B A N C E S M O O T H E D 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.3421 0.3315 0.3278 0.3361 0.3569 0.3896 0.4355 0.4906 0.5534 0.6180 0.6619 0.6702 0.6454 0.5797 0.4636 0.3246 0.2006 0.1061 0.0479 0.0214 0.0119 0.0088 0.0078 0.0075 0.0074 0.0073 0.0073 0.0074 2 0.3463 0.3460 0.3516 0.3670 0.3917 0.4246 0.4667 0.5147 0.5665 0.6162 0.6426 0.6327 0.5927 0.5199 0.4098 0.2858 0.1763 0.0928 0.0418 0.0187 0.0105 0.0078 0.0070 0.0067 0.0066 0.0064 0.0064 0.0065 3 0.3515 0.3618 0.3774 0.4005 0.4294 0.4627 0.5013 0.5417 0.5818 0.6155 0.6230 0.5941 0.5381 0.4583 0.3547 0.2460 0.1521 0.0809 0.0376 0.0182 0.0112 0.0088 0.0079 0.0075 0.0072 0.0070 0.0069 0.0068 4 0.3556 0.3781 0.4055 0.4377 0.4717 0.5055 0.5397 0.5712 0.5976 0.6126 0.5983 0.5480 0.4749 0.3876 0.2909 0.1986 0.1222 0.0656 0.0318 0.0167 0.0112 0.0092 0.0085 0.0081 0.0079 0.0076 0.0074 0.0073 5 0.3585 0.3913 0.4289 0.4692 0.5078 0.5421 0.5725 0.5961 0.6108 0.6091 0.5758 0.5076 0.4198 0.3264 0.2353 0.1565 0.0954 0.0521 0.0269 0.0156 0.0114 0.0099 0.0094 0.0092 0.0091 0.0089 0.0088 0.0089 6 0.3586 0.4028 0.4519 0.5012 0.5449 0.5796 0.6054 0.6202 0.6212 0.6006 0.5461 0.4585 0.3556 0.2561 0.1711 0.1064 0.0619 0.0339 0.0187 0.0117 0.0089 0.0079 0.0074 0.0072 0.0070 0.0068 0.0066 0.0065 7 0.3589 0.4080 0.4621 0.5152 0.5601 0.5932 0.6151 0.6238 0.6170 0.5866 0.5226 0.4284 0.3221 0.2231 0.1428 0.0851 0.0481 0.0268 0.0158 0.0106 0.0085 0.0077 0.0073 0.0072 0.0070 0.0069 0.0069 0.0069 8 0.3644 0.4160 0.4723 0.5259 0.5690 0.5981 0.6145 0.6168 0.6033 0.5661 0.4973 0.4021 0.2985 0.2042 0.1294 0.0768 0.0440 0.0258 0.0166 0.0122 0.0104 0.0097 0.0094 0.0092 0.0091 0.0088 0.0087 0.0087 9 0.3661 0.4194 0.4771 0.5308 0.5717 0.5968 0.6080 0.6046 0.5851 0.5422 0.4700 0.3752 0.2751 0.1858 0.1159 0.0674 0.0377 0.0215 0.0135 0.0098 0.0082 0.0075 0.0072 0.0071 0.0071 0.0070 0.0070 0.0071 10 0.3717 0.4269 0.4860 0.5397 0.5779 0.5982 0.6035 0.5934 0.5674 0.5185 0.4430 0.3492 0.2535 0.1700 0.1059 0.0622 0.0358 0.0216 0.0146 0.0113 0.0099 0.0092 0.0089 0.0088 0.0087 0.0086 0.0086 0.0086 11 0.3726 0.4281 0.4874 0.5408 0.5777 0.5961 0.5989 0.5863 0.5578 0.5066 0.4298 0.3365 0.2426 0.1615 0.0996 0.0577 0.0326 0.0193 0.0128 0.0099 0.0087 0.0082 0.0081 0.0080 0.0080 0.0079 0.0079 0.0079 12 0.3724 0.4284 0.4879 0.5413 0.5779 0.5957 0.5979 0.5846 0.5554 0.5037 0.4266 0.3335 0.2400 0.1595 0.0982 0.0567 0.0319 0.0188 0.0124 0.0095 0.0082 0.0077 0.0074 0.0073 0.0072 0.0071 0.0071 0.0070 13 0.3725 0.4284 0.4879 0.5409 0.5772 0.5948 0.5968 0.5833 0.5541 0.5024 0.4254 0.3325 0.2395 0.1594 0.0985 0.0573 0.0327 0.0196 0.0132 0.0103 0.0091 0.0086 0.0083 0.0082 0.0081 0.0080 0.0079 0.0080 14 0.3734 0.4292 0.4886 0.5416 0.5777 0.5950 0.5967 0.5830 0.5535 0.5017 0.4247 0.3321 0.2393 0.1595 0.0988 0.0577 0.0332 0.0201 0.0136 0.0107 0.0095 0.0090 0.0088 0.0088 0.0087 0.0086 0.0085 0.0084 ***************************************************************************************************************************** RESIDUAL MATRIX FOR 14 SOLUTIONS AND 28 WAVELENGTHES SOLN. R E S I D U A L S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 1 0.0021 0.0016 0.0004 -0.0008 -0.0018 -0.0024 -0.0025 -0.0021 -0.0013 0.0005 0.0023 0.0033 0.0038 0.0039 0.0043 0.0050 0.0040 0.0019 0.0004 0.0000 -0.0001 -0.0001 -0.0001 -0.0002 -0.0002 -0.0003 -0.0003 -0.0004 2 0.0008 0.0011 0.0015 0.0017 0.0018 0.0018 0.0017 0.0013 0.0009 0.0002 -0.0005 -0.0011 -0.0015 -0.0015 -0.0011 -0.0006 0.0000 0.0005 0.0008 0.0009 0.0009 0.0009 0.0008 0.0007 0.0007 0.0007 0.0007 0.0006 3 -0.0015 -0.0007 0.0005 0.0015 0.0023 0.0027 0.0024 0.0017 0.0006 -0.0012 -0.0030 -0.0042 -0.0048 -0.0049 -0.0051 -0.0051 -0.0040 -0.0021 -0.0008 -0.0004 -0.0002 -0.0001 0.0000 0.0001 0.0002 0.0002 0.0003 0.0004 4 -0.0027 -0.0031 -0.0030 -0.0026 -0.0020 -0.0015 -0.0011 -0.0007 -0.0003 -0.0005 -0.0005 0.0003 0.0009 0.0013 0.0002 -0.0017 -0.0021 -0.0013 -0.0007 -0.0006 -0.0006 -0.0005 -0.0005 -0.0004 -0.0003 -0.0002 -0.0001 0.0000 5 -0.0027 -0.0027 -0.0024 -0.0018 -0.0011 -0.0005 0.0000 0.0005 0.0006 0.0003 0.0000 -0.0003 -0.0004 -0.0007 -0.0015 -0.0025 -0.0027 -0.0019 -0.0013 -0.0012 -0.0012 -0.0012 -0.0013 -0.0013 -0.0014 -0.0014 -0.0014 -0.0016 6 0.0006 0.0007 0.0008 0.0009 0.0011 0.0014 0.0018 0.0020 0.0022 0.0024 0.0024 0.0019 0.0014 0.0009 0.0010 0.0015 0.0015 0.0011 0.0009 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0009 0.0009 7 0.0032 0.0033 0.0029 0.0021 0.0013 0.0005 -0.0001 -0.0005 -0.0007 -0.0003 0.0002 0.0003 0.0005 0.0009 0.0017 0.0028 0.0028 0.0018 0.0012 0.0011 0.0010 0.0009 0.0009 0.0009 0.0009 0.0008 0.0007 0.0007 8 0.0006 0.0004 -0.0002 -0.0008 -0.0016 -0.0022 -0.0026 -0.0027 -0.0026 -0.0020 -0.0012 -0.0006 -0.0003 0.0000 0.0005 0.0010 0.0008 -0.0002 -0.0009 -0.0010 -0.0011 -0.0011 -0.0012 -0.0011 -0.0011 -0.0010 -0.0010 -0.0010 9 0.0017 0.0016 0.0011 0.0007 0.0000 -0.0005 -0.0009 -0.0011 -0.0010 -0.0006 0.0000 0.0006 0.0010 0.0013 0.0017 0.0022 0.0021 0.0016 0.0012 0.0010 0.0010 0.0010 0.0010 0.0010 0.0009 0.0008 0.0008 0.0007 10 -0.0009 -0.0012 -0.0015 -0.0018 -0.0020 -0.0020 -0.0019 -0.0017 -0.0013 -0.0009 -0.0007 -0.0005 -0.0005 -0.0005 -0.0006 -0.0008 -0.0009 -0.0009 -0.0010 -0.0009 -0.0009 -0.0007 -0.0007 -0.0007 -0.0007 -0.0007 -0.0007 -0.0007 11 -0.0006 -0.0005 -0.0003 -0.0003 -0.0001 0.0000 0.0003 0.0006 0.0008 0.0010 0.0011 0.0011 0.0010 0.0009 0.0007 0.0004 0.0003 0.0004 0.0004 0.0003 0.0003 0.0002 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 12 0.0000 -0.0001 0.0001 0.0001 0.0003 0.0004 0.0005 0.0005 0.0005 0.0003 0.0002 0.0001 0.0002 0.0003 0.0003 0.0002 0.0003 0.0005 0.0007 0.0007 0.0008 0.0007 0.0008 0.0008 0.0009 0.0009 0.0008 0.0009 13 0.0001 0.0002 0.0004 0.0009 0.0012 0.0013 0.0012 0.0011 0.0008 0.0003 -0.0001 -0.0004 -0.0005 -0.0006 -0.0007 -0.0008 -0.0007 -0.0004 -0.0002 -0.0001 -0.0001 -0.0002 -0.0001 -0.0001 0.0000 0.0000 0.0001 0.0000 14 -0.0007 -0.0005 -0.0001 0.0003 0.0008 0.0011 0.0012 0.0011 0.0009 0.0003 -0.0002 -0.0007 -0.0009 -0.0011 -0.0013 -0.0015 -0.0014 -0.0010 -0.0006 -0.0005 -0.0005 -0.0006 -0.0006 -0.0007 -0.0006 -0.0006 -0.0005 -0.0004 ***************************************************************************************************************************** STATISTICAL ANALYSIS OF RESIDUALS - - - EACH SPECTRUM HAS 26 DEGREES OF FREEDOM SOLN. ARITH. MEAN MEAN DEVIAT. STAND. DEV. VARIANCE SKEWNESS CURTOSIS ERROR SQ.SUM RFACTOR 1 7.38929D-04 1.65232D-03 2.31328D-03 5.35124D-06 1.24643D+00 2.62221D+00 1.39132D-04 6.00372D-03 2 5.19431D-04 9.76260D-04 1.12013D-03 1.25470D-06 6.51114D-01 1.57921D+00 3.26221D-05 2.95272D-03 3 -9.01376D-04 1.82519D-03 2.60377D-03 6.77963D-06 -1.35622D+00 2.74385D+00 1.76270D-04 6.92399D-03 4 -8.77480D-04 1.07065D-03 1.46179D-03 2.13684D-06 -1.54383D+00 2.88888D+00 5.55577D-05 3.91078D-03 5 -1.18698D-03 1.29094D-03 1.57358D-03 2.47616D-06 -1.30136D+00 1.87540D+00 6.43802D-05 4.21138D-03 6 1.21092D-03 1.21092D-03 1.37468D-03 1.88976D-06 1.23820D+00 1.72342D+00 4.91337D-05 3.68217D-03 7 1.12759D-03 1.23989D-03 1.60961D-03 2.59084D-06 1.52077D+00 2.61344D+00 6.73617D-05 4.34157D-03 8 -8.75743D-04 1.10840D-03 1.37618D-03 1.89388D-06 -1.36927D+00 2.31190D+00 4.92409D-05 3.75320D-03 9 7.53002D-04 1.04537D-03 1.21087D-03 1.46621D-06 1.08510D+00 1.70295D+00 3.81215D-05 3.36519D-03 10 -1.00585D-03 1.00585D-03 1.15167D-03 1.32635D-06 -1.25698D+00 1.77348D+00 3.44851D-05 3.24448D-03 11 3.03531D-04 4.36885D-04 5.75279D-04 3.30946D-07 1.33630D+00 2.48395D+00 8.60459D-06 1.63730D-03 12 4.47209D-04 4.51350D-04 5.57764D-04 3.11101D-07 1.31998D+00 1.85939D+00 8.08862D-06 1.59120D-03 13 8.44617D-05 4.55364D-04 6.31269D-04 3.98501D-07 1.00422D+00 2.66023D+00 1.03610D-05 1.80356D-03 14 -3.37642D-04 7.48216D-04 8.56010D-04 7.32753D-07 -5.22920D-01 1.59523D+00 1.90516D-05 2.44523D-03 ***************************************************************************************************************************** 392 7.83066D-12 1.03697D-03 1.56808D-03 2.45886D-06 -2.44279D-01 3.77874D+00 7.52411D-04 3.80978D-03 ***************************************************************************************************************************** 1 CONCENTRATION MATRIX Q(NUMPH,NSPECIES) FREE M1 FREE M2 FREE L1 FREE L2 SOLN. 1 1.3956E-11 0.0000E-01 1.6754E-04 0.0000E-01 SOLN. 2 5.4550E-11 0.0000E-01 1.3647E-04 0.0000E-01 SOLN. 3 1.4683E-10 0.0000E-01 1.0552E-04 0.0000E-01 SOLN. 4 4.0016E-10 0.0000E-01 7.4860E-05 0.0000E-01 SOLN. 5 1.3914E-09 0.0000E-01 4.5001E-05 0.0000E-01 SOLN. 6 1.7511E-08 0.0000E-01 1.3712E-05 0.0000E-01 SOLN. 7 2.6464E-07 0.0000E-01 3.3283E-06 0.0000E-01 SOLN. 8 1.4095E-06 0.0000E-01 1.2471E-06 0.0000E-01 SOLN. 9 4.9586E-06 0.0000E-01 5.3390E-07 0.0000E-01 SOLN. 10 2.2818E-05 0.0000E-01 1.5792E-07 0.0000E-01 SOLN. 11 7.2781E-05 0.0000E-01 5.4928E-08 0.0000E-01 SOLN. 12 1.8699E-04 0.0000E-01 2.2150E-08 0.0000E-01 SOLN. 13 3.8145E-04 0.0000E-01 1.0993E-08 0.0000E-01 SOLN. 14 7.7218E-04 0.0000E-01 5.4641E-09 0.0000E-01 NSPECIES 1 2 SOLN. 1 1.0299E-07 9.6790E-06 SOLN. 2 3.2792E-07 2.5102E-05 SOLN. 3 6.8249E-07 4.0397E-05 SOLN. 4 1.3195E-06 5.5410E-05 SOLN. 5 2.7581E-06 6.9621E-05 SOLN. 6 1.0577E-05 8.1355E-05 SOLN. 7 3.8799E-05 7.2436E-05 SOLN. 8 7.7428E-05 5.4162E-05 SOLN. 9 1.1662E-04 3.4925E-05 SOLN. 10 1.5872E-04 1.4060E-05 SOLN. 11 1.7609E-04 5.4256E-06 SOLN. 12 1.8244E-04 2.2668E-06 SOLN. 13 1.8471E-04 1.1390E-06 SOLN. 14 1.8586E-04 5.6965E-07 MOLAR ABSORPTIVITIES OF INDIVIDUAL SPECIES CALCULATED BY PROGRAM USING MULTIPLE REGRESSION ALGORITHM. HEADING 1#REFERS TO THE SPECIES NI(1)META(1) HEADING 2#REFERS TO THE SPECIES NI(1)META(2) HEADING 3#REFERS TO THE SPECIES META WAVELENGTH 1 2 3 380.00 1.0067D+04 1.9432D+04 9.2474D+03 390.00 1.1582D+04 2.2068D+04 8.7585D+03 400.00 1.3197D+04 2.4961D+04 8.4434D+03 410.00 1.4641D+04 2.7835D+04 8.4906D+03 420.00 1.5627D+04 3.0359D+04 8.9404D+03 430.00 1.6099D+04 3.2324D+04 9.7944D+03 440.00 1.6144D+04 3.3723D+04 1.1093D+04 450.00 1.5767D+04 3.4429D+04 1.2727D+04 460.00 1.4960D+04 3.4287D+04 1.4654D+04 470.00 1.3542D+04 3.2855D+04 1.6738D+04 480.00 1.1445D+04 2.9477D+04 1.8314D+04 490.00 8.9310D+03 2.4237D+04 1.8897D+04 500.00 6.4208D+03 1.8205D+04 1.8515D+04 510.00 4.2646D+03 1.2557D+04 1.6864D+04 520.00 2.6239D+03 8.0433D+03 1.3638D+04 530.00 1.5130D+03 4.8720D+03 9.6533D+03 540.00 8.5596D+02 2.8121D+03 6.0051D+03 550.00 5.1476D+02 1.5757D+03 3.1633D+03 560.00 3.4956D+02 9.3297D+02 1.4030D+03 570.00 2.7395D+02 6.3778D+02 6.0815D+02 580.00 2.4162D+02 5.1737D+02 3.2634D+02 590.00 2.2769D+02 4.6955D+02 2.3380D+02 600.00 2.2158D+02 4.4669D+02 2.0513D+02 610.00 2.1971D+02 4.3531D+02 1.9476D+02 620.00 2.1811D+02 4.2519D+02 1.9102D+02 630.00 2.1560D+02 4.1236D+02 1.8687D+02 640.00 2.1496D+02 4.0466D+02 1.8647D+02 650.00 2.1491D+02 4.0278D+02 1.8818D+02 1Titrace META-CAPAZOXU Ni-solí Jindøich Èapek STANDARD DEVN. OF CALCULATED MOLAR ABSORPTIVITIES WAVELENGTH 1 2 3 380.00 4.5446D+00 1.3105D+01 8.0980D+00 390.00 4.4887D+00 1.2943D+01 7.9983D+00 400.00 4.0327D+00 1.1628D+01 7.1858D+00 410.00 3.8175D+00 1.1008D+01 6.8022D+00 420.00 3.9666D+00 1.1438D+01 7.0679D+00 430.00 4.2158D+00 1.2156D+01 7.5120D+00 440.00 4.2931D+00 1.2379D+01 7.6498D+00 450.00 3.9313D+00 1.1336D+01 7.0051D+00 460.00 3.3474D+00 9.6523D+00 5.9646D+00 470.00 2.8255D+00 8.1473D+00 5.0346D+00 480.00 3.6284D+00 1.0463D+01 6.4654D+00 490.00 4.4470D+00 1.2823D+01 7.9240D+00 500.00 5.0135D+00 1.4457D+01 8.9335D+00 510.00 5.1905D+00 1.4967D+01 9.2488D+00 520.00 5.5958D+00 1.6136D+01 9.9710D+00 530.00 6.5986D+00 1.9027D+01 1.1758D+01 540.00 5.8155D+00 1.6769D+01 1.0362D+01 550.00 3.5644D+00 1.0278D+01 6.3512D+00 560.00 2.3257D+00 6.7064D+00 4.1442D+00 570.00 2.1301D+00 6.1422D+00 3.7955D+00 580.00 2.1181D+00 6.1077D+00 3.7742D+00 590.00 2.0594D+00 5.9385D+00 3.6697D+00 600.00 2.0838D+00 6.0086D+00 3.7130D+00 610.00 2.0562D+00 5.9291D+00 3.6639D+00 620.00 2.0716D+00 5.9734D+00 3.6913D+00 630.00 2.0062D+00 5.7849D+00 3.5748D+00 640.00 1.9654D+00 5.6674D+00 3.5021D+00 650.00 2.0211D+00 5.8278D+00 3.6013D+00 1Titrace META-CAPAZOXU Ni-solí Jindøich Èapek THE PRINTER#PLOTS BELOW USE VARIOUS CHARACTERS TO SPECIFY THE FOLLOWING#- CHARACTER E IS USED TO REPRESENT THE OBSERVED ABSORBANCES CHARACTER T IS USED TO REPRESENT THE CALCULATED ABSORBANCES CHARACTER S IS USED TO INDICATE THAT A(OBS.) EQUALS A(CALC.) CHARACTER M IS USED TO REPRESENT THE SPECIES NI CHARACTER L IS USED TO REPRESENT THE SPECIES META CHARACTER 1 IS USED TO REPRESENT THE SPECIES NI(1)META(1) CHARACTER 2 IS USED TO REPRESENT THE SPECIES NI(1)META(2) 1 COMPARISON SPECTRA NUMBER 1 RESIDUAL 380.00 * 2 L S * 2.1080D-03 390.00 * 2 L S * 1.5707D-03 400.00 * 2 L S * 3.9716D-04 410.00 * 2 L S *-7.9892D-04 420.00 * 2 L S *-1.8239D-03 430.00 * 2 + + L S + + + + + + + *-2.4173D-03 440.00 * 2 L S *-2.5500D-03 450.00 * 2 L S *-2.1151D-03 460.00 * 2 L S *-1.2635D-03 470.00 * 2 L S * 4.8667D-04 480.00 * 2 L S * 2.3444D-03 490.00 * 2 L S * 3.2802D-03 500.00 * 2 L S * 3.8057D-03 510.00 *2 LS * 3.8839D-03 520.00 *2 *T * 4.2942D-03 530.00 * + + *T + + + + + + + * 4.9930D-03 540.00 * *T * 4.0114D-03 550.00 * S * 1.8644D-03 560.00 * S * 4.3599D-04 570.00 *S * 1.7202D-06 580.00 * *-7.7922D-05 590.00 * *-1.3955D-04 600.00 * *-1.3459D-04 610.00 * *-2.0043D-04 620.00 * *-2.4407D-04 630.00 * + + + + + + + + + *-3.0626D-04 640.00 * *-3.3454D-04 650.00 * *-3.8129D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 1 = 2.3133D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 89.121 0.000 0.060 10.819 390.000 0.000 0.000 87.231 0.000 0.071 12.698 400.000 0.000 0.000 85.342 0.000 0.082 14.576 410.000 0.000 0.000 84.001 0.000 0.089 15.910 420.000 0.000 0.000 83.525 0.000 0.090 16.386 430.000 0.000 0.000 83.916 0.000 0.085 15.999 440.000 0.000 0.000 84.996 0.000 0.076 14.928 450.000 0.000 0.000 86.427 0.000 0.066 13.507 460.000 0.000 0.000 88.044 0.000 0.055 11.901 470.000 0.000 0.000 89.775 0.000 0.045 10.180 480.000 0.000 0.000 91.460 0.000 0.035 8.504 490.000 0.000 0.000 93.076 0.000 0.027 6.897 500.000 0.000 0.000 94.606 0.000 0.020 5.374 510.000 0.000 0.000 95.861 0.000 0.015 4.124 520.000 0.000 0.000 96.694 0.000 0.011 3.294 530.000 0.000 0.000 97.158 0.000 0.009 2.833 540.000 0.000 0.000 97.358 0.000 0.009 2.634 550.000 0.000 0.000 97.193 0.000 0.010 2.797 560.000 0.000 0.000 96.286 0.000 0.015 3.699 570.000 0.000 0.000 94.263 0.000 0.026 5.711 580.000 0.000 0.000 91.571 0.000 0.042 8.387 590.000 0.000 0.000 89.556 0.000 0.054 10.390 600.000 0.000 0.000 88.773 0.000 0.059 11.168 610.000 0.000 0.000 88.510 0.000 0.061 11.429 620.000 0.000 0.000 88.551 0.000 0.062 11.387 630.000 0.000 0.000 88.638 0.000 0.063 11.300 640.000 0.000 0.000 88.803 0.000 0.063 11.134 650.000 0.000 0.000 88.940 0.000 0.062 10.998 1 COMPARISON SPECTRA NUMBER 2 RESIDUAL 380.00 * 2 L S * 8.0666D-04 390.00 * 2 L S * 1.0946D-03 400.00 * 2 L S * 1.4668D-03 410.00 * 2 L ET * 1.7211D-03 420.00 * 2 L S * 1.7797D-03 430.00 * +2 L+ +S + + + + + + * 1.7521D-03 440.00 * 2 L S * 1.7061D-03 450.00 * 2 L S * 1.3295D-03 460.00 * 2 L S * 8.5214D-04 470.00 * 2 L S * 2.4787D-04 480.00 * 2 L S *-4.9900D-04 490.00 * 2 L S *-1.0615D-03 500.00 * 2 L S *-1.5195D-03 510.00 * 2 L S *-1.5281D-03 520.00 * 2 L TE *-1.1316D-03 530.00 *2 + L+ + + + + + + + *-6.4922D-04 540.00 *2 LS *-6.6587D-06 550.00 * S * 5.3839D-04 560.00 * LS * 7.6937D-04 570.00 *S * 9.2020D-04 580.00 * * 9.0510D-04 590.00 * * 8.6610D-04 600.00 * * 7.7737D-04 610.00 * * 7.4049D-04 620.00 * * 6.8891D-04 630.00 * + + + + + + + + + * 7.1294D-04 640.00 * * 6.6363D-04 650.00 * * 6.0058D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 2 = 1.1201D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 71.987 0.000 0.188 27.825 390.000 0.000 0.000 68.183 0.000 0.217 31.600 400.000 0.000 0.000 64.619 0.000 0.243 35.139 410.000 0.000 0.000 62.221 0.000 0.258 37.521 420.000 0.000 0.000 61.394 0.000 0.258 38.348 430.000 0.000 0.000 62.074 0.000 0.245 37.681 440.000 0.000 0.000 63.993 0.000 0.224 35.783 450.000 0.000 0.000 66.641 0.000 0.198 33.161 460.000 0.000 0.000 69.792 0.000 0.171 30.036 470.000 0.000 0.000 73.368 0.000 0.143 26.490 480.000 0.000 0.000 77.068 0.000 0.116 22.817 490.000 0.000 0.000 80.837 0.000 0.092 19.071 500.000 0.000 0.000 84.624 0.000 0.071 15.305 510.000 0.000 0.000 87.906 0.000 0.053 12.040 520.000 0.000 0.000 90.176 0.000 0.042 9.782 530.000 0.000 0.000 91.474 0.000 0.034 8.492 540.000 0.000 0.000 92.040 0.000 0.032 7.928 550.000 0.000 0.000 91.574 0.000 0.036 8.390 560.000 0.000 0.000 89.054 0.000 0.053 10.893 570.000 0.000 0.000 83.753 0.000 0.091 16.156 580.000 0.000 0.000 77.316 0.000 0.138 22.546 590.000 0.000 0.000 72.900 0.000 0.171 26.930 600.000 0.000 0.000 71.269 0.000 0.185 28.546 610.000 0.000 0.000 70.730 0.000 0.192 29.078 620.000 0.000 0.000 70.813 0.000 0.194 28.993 630.000 0.000 0.000 70.989 0.000 0.197 28.814 640.000 0.000 0.000 71.329 0.000 0.198 28.473 650.000 0.000 0.000 71.610 0.000 0.197 28.193 1 COMPARISON SPECTRA NUMBER 3 RESIDUAL 380.00 * 2 L S *-1.4973D-03 390.00 * 2L S *-7.2419D-04 400.00 * L 2 S * 4.5433D-04 410.00 * L 2 S * 1.5246D-03 420.00 * L 2 S * 2.3395D-03 430.00 * + L 2 + + ET + + + + + + * 2.6613D-03 440.00 * L 2 S * 2.4001D-03 450.00 * L2 S * 1.7253D-03 460.00 * 2 L S * 6.4980D-04 470.00 * 2 L S *-1.1573D-03 480.00 * 2 L S *-3.0379D-03 490.00 * 2 L S *-4.2164D-03 500.00 * 2 L S *-4.7792D-03 510.00 * 2 L S *-4.9283D-03 520.00 * 2 L TE *-5.0538D-03 530.00 * 2 + L TE + + + + + + + + *-5.1355D-03 540.00 *2 LTE *-4.0243D-03 550.00 * LS *-2.1355D-03 560.00 * S *-7.7693D-04 570.00 *S *-3.5526D-04 580.00 * *-2.1063D-04 590.00 * *-1.2846D-04 600.00 * *-1.1165D-05 610.00 * * 8.0898D-05 620.00 * * 2.2150D-04 630.00 * + + + + + + + + + * 2.3191D-04 640.00 * * 2.6173D-04 650.00 * * 3.8246D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 3 = 2.6038D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 55.203 0.000 0.389 44.409 390.000 0.000 0.000 50.681 0.000 0.433 48.886 400.000 0.000 0.000 46.688 0.000 0.472 52.840 410.000 0.000 0.000 44.126 0.000 0.492 55.381 420.000 0.000 0.000 43.266 0.000 0.489 56.245 430.000 0.000 0.000 43.974 0.000 0.467 55.558 440.000 0.000 0.000 46.015 0.000 0.433 53.552 450.000 0.000 0.000 48.932 0.000 0.392 50.676 460.000 0.000 0.000 52.568 0.000 0.347 47.085 470.000 0.000 0.000 56.925 0.000 0.298 42.777 480.000 0.000 0.000 61.720 0.000 0.249 38.030 490.000 0.000 0.000 66.931 0.000 0.205 32.864 500.000 0.000 0.000 72.534 0.000 0.163 27.303 510.000 0.000 0.000 77.718 0.000 0.127 22.155 520.000 0.000 0.000 81.498 0.000 0.101 18.400 530.000 0.000 0.000 83.736 0.000 0.085 16.179 540.000 0.000 0.000 84.732 0.000 0.078 15.190 550.000 0.000 0.000 83.911 0.000 0.088 16.001 560.000 0.000 0.000 79.606 0.000 0.128 20.266 570.000 0.000 0.000 71.205 0.000 0.207 28.588 580.000 0.000 0.000 62.046 0.000 0.297 37.657 590.000 0.000 0.000 56.334 0.000 0.355 43.311 600.000 0.000 0.000 54.329 0.000 0.380 45.291 610.000 0.000 0.000 53.678 0.000 0.392 45.930 620.000 0.000 0.000 53.777 0.000 0.397 45.826 630.000 0.000 0.000 53.989 0.000 0.403 45.608 640.000 0.000 0.000 54.399 0.000 0.406 45.195 650.000 0.000 0.000 54.741 0.000 0.404 44.855 1 COMPARISON SPECTRA NUMBER 4 RESIDUAL 380.00 * L 2 TE *-2.7078D-03 390.00 * L 2 S *-3.1397D-03 400.00 * L 2 S *-3.0441D-03 410.00 * L 2 TE *-2.6354D-03 420.00 * L 2 S *-2.0251D-03 430.00 * + + 2 + TE + + + + + + *-1.4896D-03 440.00 * L 2 S *-1.0691D-03 450.00 * L 2 S *-7.1118D-04 460.00 * L 2 S *-3.1404D-04 470.00 * L 2 S *-5.0645D-04 480.00 * L 2 S *-4.6084D-04 490.00 * 2L S * 3.3011D-04 500.00 * 2 L S * 9.3823D-04 510.00 * 2 L S * 1.2517D-03 520.00 * 2 L S * 1.8438D-04 530.00 * 2 + S + + + + + + + + *-1.6692D-03 540.00 * 2 L S *-2.1153D-03 550.00 *2 LS *-1.2916D-03 560.00 *LS *-6.7733D-04 570.00 *S *-6.1705D-04 580.00 * *-6.2352D-04 590.00 * *-5.2347D-04 600.00 * *-5.0082D-04 610.00 * *-3.7986D-04 620.00 * *-3.4681D-04 630.00 * + + + + + + + + + *-2.4968D-04 640.00 * *-1.4034D-04 650.00 * *-3.5640D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 4 = 1.4618D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 38.841 0.000 0.745 60.413 390.000 0.000 0.000 34.623 0.000 0.807 64.570 400.000 0.000 0.000 31.097 0.000 0.857 68.046 410.000 0.000 0.000 28.927 0.000 0.879 70.194 420.000 0.000 0.000 28.215 0.000 0.869 70.916 430.000 0.000 0.000 28.804 0.000 0.835 70.361 440.000 0.000 0.000 30.527 0.000 0.783 68.690 450.000 0.000 0.000 33.067 0.000 0.722 66.211 460.000 0.000 0.000 36.366 0.000 0.654 62.979 470.000 0.000 0.000 40.532 0.000 0.578 58.889 480.000 0.000 0.000 45.406 0.000 0.500 54.094 490.000 0.000 0.000 51.081 0.000 0.426 48.494 500.000 0.000 0.000 57.674 0.000 0.353 41.974 510.000 0.000 0.000 64.283 0.000 0.287 35.430 520.000 0.000 0.000 69.449 0.000 0.236 30.316 530.000 0.000 0.000 72.657 0.000 0.201 27.142 540.000 0.000 0.000 74.122 0.000 0.186 25.692 550.000 0.000 0.000 72.910 0.000 0.209 26.881 560.000 0.000 0.000 66.818 0.000 0.293 32.889 570.000 0.000 0.000 56.048 0.000 0.445 43.507 580.000 0.000 0.000 45.735 0.000 0.597 53.668 590.000 0.000 0.000 39.941 0.000 0.686 59.373 600.000 0.000 0.000 38.011 0.000 0.724 61.265 610.000 0.000 0.000 37.394 0.000 0.744 61.863 620.000 0.000 0.000 37.486 0.000 0.754 61.760 630.000 0.000 0.000 37.684 0.000 0.766 61.550 640.000 0.000 0.000 38.071 0.000 0.774 61.155 650.000 0.000 0.000 38.397 0.000 0.773 60.831 1 COMPARISON SPECTRA NUMBER 5 RESIDUAL 380.00 * L 2 S *-2.7371D-03 390.00 * L 2 S *-2.7300D-03 400.00 * L 2 S *-2.3707D-03 410.00 * L 2 S *-1.8433D-03 420.00 * L 2 S *-1.1106D-03 430.00 * L + + + 2 S+ + + + + + *-4.6272D-04 440.00 * L 2 S * 3.0690D-05 450.00 * L 2 S * 5.0911D-04 460.00 * L 2 S * 5.7992D-04 470.00 * L 2 S * 3.3579D-04 480.00 * L 2 S *-3.7894D-05 490.00 * L 2 S *-2.5162D-04 500.00 * L 2 S *-3.7351D-04 510.00 * L2 S *-7.0507D-04 520.00 * * S *-1.4704D-03 530.00 * 2 L +S + + + + + + + + *-2.5020D-03 540.00 * 2L S *-2.6623D-03 550.00 *2LS *-1.9134D-03 560.00 *S *-1.3474D-03 570.00 *S *-1.2400D-03 580.00 * *-1.2284D-03 590.00 * *-1.2198D-03 600.00 * *-1.2936D-03 610.00 * *-1.3439D-03 620.00 * *-1.4177D-03 630.00 * + + + + + + + + + *-1.4328D-03 640.00 * *-1.4429D-03 650.00 * *-1.5537D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 5 = 1.5736D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 23.160 0.000 1.545 75.294 390.000 0.000 0.000 20.084 0.000 1.628 78.288 400.000 0.000 0.000 17.638 0.000 1.690 80.672 410.000 0.000 0.000 16.187 0.000 1.711 82.102 420.000 0.000 0.000 15.722 0.000 1.684 82.594 430.000 0.000 0.000 16.112 0.000 1.623 82.265 440.000 0.000 0.000 17.264 0.000 1.540 81.196 450.000 0.000 0.000 19.007 0.000 1.443 79.550 460.000 0.000 0.000 21.357 0.000 1.336 77.307 470.000 0.000 0.000 24.472 0.000 1.213 74.315 480.000 0.000 0.000 28.341 0.000 1.086 70.573 490.000 0.000 0.000 33.187 0.000 0.961 65.852 500.000 0.000 0.000 39.332 0.000 0.836 59.832 510.000 0.000 0.000 46.136 0.000 0.715 53.149 520.000 0.000 0.000 51.970 0.000 0.613 47.417 530.000 0.000 0.000 55.853 0.000 0.537 43.611 540.000 0.000 0.000 57.696 0.000 0.504 41.800 550.000 0.000 0.000 56.161 0.000 0.560 43.279 560.000 0.000 0.000 48.922 0.000 0.747 50.331 570.000 0.000 0.000 37.735 0.000 1.042 61.224 580.000 0.000 0.000 28.587 0.000 1.297 70.116 590.000 0.000 0.000 24.000 0.000 1.432 74.568 600.000 0.000 0.000 22.547 0.000 1.493 75.960 610.000 0.000 0.000 22.090 0.000 1.527 76.383 620.000 0.000 0.000 22.155 0.000 1.550 76.295 630.000 0.000 0.000 22.299 0.000 1.577 76.125 640.000 0.000 0.000 22.583 0.000 1.596 75.822 650.000 0.000 0.000 22.824 0.000 1.598 75.579 1 COMPARISON SPECTRA NUMBER 6 RESIDUAL 380.00 ** 2 S * 6.0993D-04 390.00 ** 2 S * 7.1632D-04 400.00 *L1 2 S * 7.5070D-04 410.00 *L1 2 S * 8.9856D-04 420.00 *L1 2 ET * 1.1344D-03 430.00 *L1 + + + 2 + S + + + + + * 1.3861D-03 440.00 * * 2 S * 1.7558D-03 450.00 * * 2 S * 1.9704D-03 460.00 * * 2 S * 2.2198D-03 470.00 * 1L 2 S * 2.4444D-03 480.00 *1 L 2 S * 2.4128D-03 490.00 *1 L 2 S * 1.9218D-03 500.00 * L 2 S * 1.3634D-03 510.00 * L 2 S * 8.9814D-04 520.00 * L 2 S * 9.8758D-04 530.00 *L 2 S + + + + + + + + + * 1.4568D-03 540.00 *L 2S * 1.4943D-03 550.00 *2S * 1.1476D-03 560.00 *S * 8.6980D-04 570.00 * * 7.9846D-04 580.00 * * 8.2607D-04 590.00 * * 7.7529D-04 600.00 * * 8.1645D-04 610.00 * * 8.0105D-04 620.00 * * 8.2453D-04 630.00 * + + + + + + + + + * 8.0136D-04 640.00 * * 8.7490D-04 650.00 * * 9.4907D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 6 = 1.3747D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 6.989 0.000 5.869 87.141 390.000 0.000 0.000 5.893 0.000 6.011 88.096 400.000 0.000 0.000 5.064 0.000 6.106 88.830 410.000 0.000 0.000 4.591 0.000 6.107 89.302 420.000 0.000 0.000 4.445 0.000 5.994 89.561 430.000 0.000 0.000 4.577 0.000 5.803 89.620 440.000 0.000 0.000 4.961 0.000 5.568 89.471 450.000 0.000 0.000 5.554 0.000 5.307 89.139 460.000 0.000 0.000 6.382 0.000 5.026 88.592 470.000 0.000 0.000 7.536 0.000 4.703 87.761 480.000 0.000 0.000 9.065 0.000 4.370 86.565 490.000 0.000 0.000 11.143 0.000 4.062 84.795 500.000 0.000 0.000 14.082 0.000 3.767 82.151 510.000 0.000 0.000 17.816 0.000 3.475 78.709 520.000 0.000 0.000 21.517 0.000 3.193 75.290 530.000 0.000 0.000 24.300 0.000 2.938 72.763 540.000 0.000 0.000 25.718 0.000 2.828 71.454 550.000 0.000 0.000 24.505 0.000 3.076 72.419 560.000 0.000 0.000 19.464 0.000 3.741 76.795 570.000 0.000 0.000 13.211 0.000 4.590 82.199 580.000 0.000 0.000 9.110 0.000 5.203 85.688 590.000 0.000 0.000 7.317 0.000 5.497 87.186 600.000 0.000 0.000 6.778 0.000 5.648 87.574 610.000 0.000 0.000 6.609 0.000 5.751 87.640 620.000 0.000 0.000 6.628 0.000 5.838 87.534 630.000 0.000 0.000 6.675 0.000 5.940 87.385 640.000 0.000 0.000 6.773 0.000 6.023 87.205 650.000 0.000 0.000 6.859 0.000 6.042 87.099 1 COMPARISON SPECTRA NUMBER 7 RESIDUAL 380.00 * 1 2 S * 3.2362D-03 390.00 * 1 2 ET * 3.2586D-03 400.00 * 1 2 ET * 2.8566D-03 410.00 * 1 2 S * 2.0998D-03 420.00 * 1 2 S * 1.2610D-03 430.00 * 1+ + + 2 + S + + + + + * 5.2432D-04 440.00 * 1 2 S *-9.6388D-05 450.00 * 1 2 S *-4.9251D-04 460.00 * 1 2 S *-6.6350D-04 470.00 * 1 2 TE *-3.1981D-04 480.00 * 1 2 S * 1.5942D-04 490.00 * 1 2 S * 2.7509D-04 500.00 * 1 2 S * 5.2698D-04 510.00 * 1 2 S * 8.7957D-04 520.00 *1 2 S * 1.7045D-03 530.00 * 2S + + + + + + + + + * 2.7602D-03 540.00 * 2S * 2.7648D-03 550.00 **T * 1.8378D-03 560.00 *S * 1.1910D-03 570.00 * * 1.0526D-03 580.00 * * 9.9158D-04 590.00 * * 9.3772D-04 600.00 * * 9.4405D-04 610.00 * * 8.5957D-04 620.00 * * 8.9972D-04 630.00 * + + + + + + + + + * 7.9371D-04 640.00 * * 6.7809D-04 650.00 * * 6.5176D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 7 = 1.6096D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 1.683 0.000 21.356 76.961 390.000 0.000 0.000 1.403 0.000 21.635 76.961 400.000 0.000 0.000 1.197 0.000 21.805 76.998 410.000 0.000 0.000 1.082 0.000 21.743 77.175 420.000 0.000 0.000 1.050 0.000 21.385 77.565 430.000 0.000 0.000 1.087 0.000 20.830 78.083 440.000 0.000 0.000 1.189 0.000 20.166 78.646 450.000 0.000 0.000 1.346 0.000 19.432 79.222 460.000 0.000 0.000 1.567 0.000 18.647 79.787 470.000 0.000 0.000 1.881 0.000 17.744 80.374 480.000 0.000 0.000 2.309 0.000 16.819 80.872 490.000 0.000 0.000 2.905 0.000 16.005 81.090 500.000 0.000 0.000 3.782 0.000 15.289 80.929 510.000 0.000 0.000 4.962 0.000 14.627 80.411 520.000 0.000 0.000 6.220 0.000 13.949 79.831 530.000 0.000 0.000 7.241 0.000 13.229 79.531 540.000 0.000 0.000 7.780 0.000 12.928 79.292 550.000 0.000 0.000 7.279 0.000 13.809 78.912 560.000 0.000 0.000 5.442 0.000 15.805 78.754 570.000 0.000 0.000 3.439 0.000 18.060 78.500 580.000 0.000 0.000 2.266 0.000 19.556 78.178 590.000 0.000 0.000 1.784 0.000 20.251 77.966 600.000 0.000 0.000 1.640 0.000 20.648 77.712 610.000 0.000 0.000 1.593 0.000 20.942 77.466 620.000 0.000 0.000 1.594 0.000 21.211 77.196 630.000 0.000 0.000 1.601 0.000 21.528 76.871 640.000 0.000 0.000 1.622 0.000 21.791 76.587 650.000 0.000 0.000 1.642 0.000 21.862 76.496 1 COMPARISON SPECTRA NUMBER 8 RESIDUAL 380.00 * 1 2 S * 6.1598D-04 390.00 * 1 2 S * 3.8977D-04 400.00 * 1 2 S *-1.9753D-04 410.00 * 1 2 S *-8.2963D-04 420.00 * 1 2 S *-1.6475D-03 430.00 * + 1 + 2 + + S + + + + + *-2.2350D-03 440.00 * 1 2 TE *-2.6109D-03 450.00 * 1 2 S *-2.7161D-03 460.00 * 1 2 S *-2.6377D-03 470.00 * 1 2 S *-2.0200D-03 480.00 * 1 2 S *-1.2020D-03 490.00 * 1 2 S *-5.9670D-04 500.00 * 1 2 S *-2.6191D-04 510.00 * 1 2 S * 1.2268D-05 520.00 * 1 2 S * 4.5054D-04 530.00 *1 2 S + + + + + + + + + * 1.0262D-03 540.00 * 2S * 7.6238D-04 550.00 *S *-2.2969D-04 560.00 *S *-8.8919D-04 570.00 * *-1.0104D-03 580.00 * *-1.0669D-03 590.00 * *-1.1160D-03 600.00 * *-1.1619D-03 610.00 * *-1.1153D-03 620.00 * *-1.1492D-03 630.00 * + + + + + + + + + *-1.0263D-03 640.00 * *-1.0188D-03 650.00 * *-1.0394D-03 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 8 = 1.3762D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.626 0.000 42.283 57.092 390.000 0.000 0.000 0.519 0.000 42.644 56.837 400.000 0.000 0.000 0.442 0.000 42.857 56.702 410.000 0.000 0.000 0.399 0.000 42.749 56.852 420.000 0.000 0.000 0.389 0.000 42.226 57.385 430.000 0.000 0.000 0.406 0.000 41.419 58.175 440.000 0.000 0.000 0.448 0.000 40.448 59.105 450.000 0.000 0.000 0.512 0.000 39.362 60.126 460.000 0.000 0.000 0.602 0.000 38.182 61.215 470.000 0.000 0.000 0.733 0.000 36.804 62.463 480.000 0.000 0.000 0.912 0.000 35.369 63.720 490.000 0.000 0.000 1.162 0.000 34.102 64.736 500.000 0.000 0.000 1.533 0.000 33.006 65.461 510.000 0.000 0.000 2.039 0.000 32.016 65.945 520.000 0.000 0.000 2.593 0.000 30.978 66.428 530.000 0.000 0.000 3.063 0.000 29.803 67.134 540.000 0.000 0.000 3.313 0.000 29.316 67.371 550.000 0.000 0.000 3.055 0.000 30.862 66.083 560.000 0.000 0.000 2.205 0.000 34.111 63.684 570.000 0.000 0.000 1.342 0.000 37.533 61.125 580.000 0.000 0.000 0.863 0.000 39.688 59.448 590.000 0.000 0.000 0.673 0.000 40.666 58.662 600.000 0.000 0.000 0.615 0.000 41.236 58.149 610.000 0.000 0.000 0.595 0.000 41.662 57.743 620.000 0.000 0.000 0.593 0.000 42.056 57.350 630.000 0.000 0.000 0.594 0.000 42.520 56.887 640.000 0.000 0.000 0.599 0.000 42.903 56.497 650.000 0.000 0.000 0.607 0.000 43.008 56.385 1 COMPARISON SPECTRA NUMBER 9 RESIDUAL 380.00 * 2 1 S * 1.7077D-03 390.00 * 2 1 S * 1.5653D-03 400.00 * 2 1 ET * 1.1342D-03 410.00 * 2 1 S * 6.5102D-04 420.00 * 2 1 S * 3.5520D-06 430.00 * + 2 + 1 + + S + + + + + *-5.2601D-04 440.00 * 2 1 S *-8.6749D-04 450.00 * 2 1 S *-1.1157D-03 460.00 * 2 1 S *-1.0282D-03 470.00 * 2 1 S *-5.5584D-04 480.00 * 2 1 S * 4.0152D-05 490.00 * 2 1 S * 6.1442D-04 500.00 * 21 S * 1.0017D-03 510.00 * 21 S * 1.2892D-03 520.00 * * S * 1.7467D-03 530.00 * * ET + + + + + + + + + * 2.2450D-03 540.00 **S * 2.1448D-03 550.00 *S * 1.6160D-03 560.00 *T * 1.1713D-03 570.00 * * 1.0000D-03 580.00 * * 9.9115D-04 590.00 * * 1.0292D-03 600.00 * * 1.0270D-03 610.00 * * 1.0038D-03 620.00 * * 8.9665D-04 630.00 * + + + + + + + + + * 8.4956D-04 640.00 * * 7.8145D-04 650.00 * * 6.6736D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 9 = 1.2109D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.266 0.000 63.200 36.534 390.000 0.000 0.000 0.220 0.000 63.529 36.251 400.000 0.000 0.000 0.187 0.000 63.720 36.093 410.000 0.000 0.000 0.169 0.000 63.612 36.219 420.000 0.000 0.000 0.165 0.000 63.114 36.721 430.000 0.000 0.000 0.174 0.000 62.340 37.486 440.000 0.000 0.000 0.193 0.000 61.397 38.410 450.000 0.000 0.000 0.223 0.000 60.326 39.451 460.000 0.000 0.000 0.265 0.000 59.141 40.594 470.000 0.000 0.000 0.327 0.000 57.728 41.946 480.000 0.000 0.000 0.412 0.000 56.223 43.365 490.000 0.000 0.000 0.532 0.000 54.872 44.596 500.000 0.000 0.000 0.709 0.000 53.696 45.595 510.000 0.000 0.000 0.953 0.000 52.633 46.414 520.000 0.000 0.000 1.225 0.000 51.497 47.277 530.000 0.000 0.000 1.465 0.000 50.161 48.374 540.000 0.000 0.000 1.593 0.000 49.603 48.804 550.000 0.000 0.000 1.447 0.000 51.418 47.135 560.000 0.000 0.000 1.011 0.000 55.015 43.974 570.000 0.000 0.000 0.595 0.000 58.569 40.836 580.000 0.000 0.000 0.375 0.000 60.699 38.925 590.000 0.000 0.000 0.290 0.000 61.641 38.069 600.000 0.000 0.000 0.264 0.000 62.190 37.546 610.000 0.000 0.000 0.254 0.000 62.600 37.146 620.000 0.000 0.000 0.253 0.000 62.979 36.768 630.000 0.000 0.000 0.252 0.000 63.421 36.327 640.000 0.000 0.000 0.253 0.000 63.786 35.961 650.000 0.000 0.000 0.256 0.000 63.886 35.858 1 COMPARISON SPECTRA NUMBER 10 RESIDUAL 380.00 * 2 1 S *-9.2894D-04 390.00 * 2 1 S *-1.1943D-03 400.00 * 2 1 S *-1.4897D-03 410.00 * 2 1 S *-1.8127D-03 420.00 * 2 1 S *-2.0036D-03 430.00 * 2 + + + 1 + S + + + + + *-1.9786D-03 440.00 * 2 1 S *-1.9239D-03 450.00 * 2 1 S *-1.6511D-03 460.00 * 2 1 S *-1.3459D-03 470.00 * 2 1 TE *-9.3782D-04 480.00 * 2 1 S *-6.8114D-04 490.00 * 2 1 S *-4.6300D-04 500.00 * 2 1 S *-4.5518D-04 510.00 * 2 1 S *-4.9058D-04 520.00 *2 1S *-6.2252D-04 530.00 * 1S + + + + + + + + + *-7.8756D-04 540.00 *1S *-8.8355D-04 550.00 *S *-9.3739D-04 560.00 *E *-9.7315D-04 570.00 * *-8.9622D-04 580.00 * *-8.5619D-04 590.00 * *-7.2980D-04 600.00 * *-6.8635D-04 610.00 * *-6.7739D-04 620.00 * *-6.5575D-04 630.00 * + + + + + + + + + *-6.7045D-04 640.00 * *-7.1209D-04 650.00 * *-7.1896D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 10 = 1.1517D-03 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.078 0.000 85.332 14.590 390.000 0.000 0.000 0.064 0.000 85.505 14.431 400.000 0.000 0.000 0.054 0.000 85.604 14.342 410.000 0.000 0.000 0.049 0.000 85.544 14.406 420.000 0.000 0.000 0.049 0.000 85.276 14.675 430.000 0.000 0.000 0.051 0.000 84.856 15.092 440.000 0.000 0.000 0.058 0.000 84.337 15.606 450.000 0.000 0.000 0.067 0.000 83.736 16.197 460.000 0.000 0.000 0.081 0.000 83.057 16.862 470.000 0.000 0.000 0.101 0.000 82.227 17.672 480.000 0.000 0.000 0.129 0.000 81.319 18.552 490.000 0.000 0.000 0.169 0.000 80.483 19.347 500.000 0.000 0.000 0.229 0.000 79.744 20.028 510.000 0.000 0.000 0.311 0.000 79.066 20.623 520.000 0.000 0.000 0.405 0.000 78.326 21.269 530.000 0.000 0.000 0.491 0.000 77.424 22.085 540.000 0.000 0.000 0.538 0.000 77.042 22.420 550.000 0.000 0.000 0.479 0.000 78.293 21.229 560.000 0.000 0.000 0.322 0.000 80.618 19.060 570.000 0.000 0.000 0.183 0.000 82.752 17.066 580.000 0.000 0.000 0.113 0.000 83.962 15.926 590.000 0.000 0.000 0.086 0.000 84.481 15.432 600.000 0.000 0.000 0.078 0.000 84.782 15.140 610.000 0.000 0.000 0.075 0.000 85.006 14.919 620.000 0.000 0.000 0.074 0.000 85.211 14.714 630.000 0.000 0.000 0.074 0.000 85.450 14.477 640.000 0.000 0.000 0.074 0.000 85.645 14.282 650.000 0.000 0.000 0.075 0.000 85.698 14.227 1 COMPARISON SPECTRA NUMBER 11 RESIDUAL 380.00 *2 1 S *-6.1122D-04 390.00 *2 1 S *-4.6211D-04 400.00 *2 1 S *-3.4201D-04 410.00 * 2 1 S *-3.1335D-04 420.00 * 2 1 S *-1.3826D-04 430.00 * 2 + + + +1 S + + + + + * 3.3921D-05 440.00 * 2 1 S * 3.2414D-04 450.00 * 2 1 ET * 5.6092D-04 460.00 * 2 1 S * 7.9492D-04 470.00 * 2 1 S * 1.0300D-03 480.00 * 2 1 S * 1.1189D-03 490.00 *2 1 S * 1.1358D-03 500.00 *2 1S * 1.0295D-03 510.00 * 1S * 8.6588D-04 520.00 * 1S * 6.7365D-04 530.00 * 1S + + + + + + + + + * 3.9047D-04 540.00 * S * 3.3068D-04 550.00 *S * 3.7493D-04 560.00 * * 4.0560D-04 570.00 * * 3.4329D-04 580.00 * * 2.8372D-04 590.00 * * 2.4587D-04 600.00 * * 1.0796D-04 610.00 * * 1.3013D-04 620.00 * * 6.3660D-05 630.00 * + + + + + + + + + * 6.2355D-05 640.00 * * 3.1668D-05 650.00 * * 2.7810D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 11 = 5.7528D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.027 0.000 94.361 5.612 390.000 0.000 0.000 0.022 0.000 94.434 5.544 400.000 0.000 0.000 0.019 0.000 94.476 5.506 410.000 0.000 0.000 0.017 0.000 94.450 5.533 420.000 0.000 0.000 0.017 0.000 94.336 5.647 430.000 0.000 0.000 0.018 0.000 94.157 5.825 440.000 0.000 0.000 0.020 0.000 93.934 6.046 450.000 0.000 0.000 0.024 0.000 93.674 6.302 460.000 0.000 0.000 0.029 0.000 93.378 6.594 470.000 0.000 0.000 0.036 0.000 93.011 6.953 480.000 0.000 0.000 0.046 0.000 92.605 7.348 490.000 0.000 0.000 0.061 0.000 92.228 7.711 500.000 0.000 0.000 0.083 0.000 91.890 8.027 510.000 0.000 0.000 0.113 0.000 91.579 8.308 520.000 0.000 0.000 0.148 0.000 91.235 8.617 530.000 0.000 0.000 0.181 0.000 90.810 9.010 540.000 0.000 0.000 0.198 0.000 90.628 9.174 550.000 0.000 0.000 0.175 0.000 91.222 8.603 560.000 0.000 0.000 0.116 0.000 92.295 7.590 570.000 0.000 0.000 0.065 0.000 93.247 6.689 580.000 0.000 0.000 0.040 0.000 93.774 6.187 590.000 0.000 0.000 0.030 0.000 93.998 5.972 600.000 0.000 0.000 0.027 0.000 94.126 5.846 610.000 0.000 0.000 0.026 0.000 94.222 5.752 620.000 0.000 0.000 0.026 0.000 94.310 5.665 630.000 0.000 0.000 0.026 0.000 94.411 5.564 640.000 0.000 0.000 0.026 0.000 94.494 5.481 650.000 0.000 0.000 0.026 0.000 94.516 5.458 1 COMPARISON SPECTRA NUMBER 12 RESIDUAL 380.00 * 1S * 3.3484D-05 390.00 * 1S *-5.7973D-05 400.00 * 1S * 8.5409D-05 410.00 * 1S * 1.3163D-04 420.00 * 1S * 2.6452D-04 430.00 *2 + + + + 1S + + + + + * 3.9581D-04 440.00 *2 1S * 4.5879D-04 450.00 *2 1S * 4.6974D-04 460.00 *2 1S * 4.6573D-04 470.00 *2 1S * 2.9949D-04 480.00 * 1S * 1.5502D-04 490.00 * 1S * 8.4140D-05 500.00 * S * 1.9672D-04 510.00 * S * 2.6469D-04 520.00 * 1S * 2.5372D-04 530.00 * S + + + + + + + + + * 1.8305D-04 540.00 * S * 3.0919D-04 550.00 *S * 5.1616D-04 560.00 * * 6.5251D-04 570.00 * * 6.8490D-04 580.00 * * 7.6181D-04 590.00 * * 7.3697D-04 600.00 * * 8.0586D-04 610.00 * * 8.3285D-04 620.00 * * 8.7074D-04 630.00 * + + + + + + + + + * 8.7433D-04 640.00 * * 8.4765D-04 650.00 * * 9.4489D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 12 = 5.5776D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.011 0.000 97.647 2.342 390.000 0.000 0.000 0.009 0.000 97.679 2.312 400.000 0.000 0.000 0.008 0.000 97.697 2.296 410.000 0.000 0.000 0.007 0.000 97.686 2.307 420.000 0.000 0.000 0.007 0.000 97.636 2.357 430.000 0.000 0.000 0.007 0.000 97.559 2.434 440.000 0.000 0.000 0.008 0.000 97.462 2.530 450.000 0.000 0.000 0.010 0.000 97.349 2.641 460.000 0.000 0.000 0.012 0.000 97.220 2.768 470.000 0.000 0.000 0.015 0.000 97.060 2.926 480.000 0.000 0.000 0.019 0.000 96.881 3.100 490.000 0.000 0.000 0.025 0.000 96.714 3.261 500.000 0.000 0.000 0.034 0.000 96.564 3.402 510.000 0.000 0.000 0.046 0.000 96.426 3.528 520.000 0.000 0.000 0.061 0.000 96.272 3.667 530.000 0.000 0.000 0.074 0.000 96.081 3.844 540.000 0.000 0.000 0.082 0.000 96.000 3.919 550.000 0.000 0.000 0.072 0.000 96.267 3.661 560.000 0.000 0.000 0.047 0.000 96.745 3.208 570.000 0.000 0.000 0.026 0.000 97.163 2.811 580.000 0.000 0.000 0.016 0.000 97.393 2.591 590.000 0.000 0.000 0.012 0.000 97.490 2.498 600.000 0.000 0.000 0.011 0.000 97.546 2.443 610.000 0.000 0.000 0.011 0.000 97.587 2.402 620.000 0.000 0.000 0.010 0.000 97.625 2.365 630.000 0.000 0.000 0.010 0.000 97.669 2.321 640.000 0.000 0.000 0.010 0.000 97.704 2.285 650.000 0.000 0.000 0.010 0.000 97.714 2.275 1 COMPARISON SPECTRA NUMBER 13 RESIDUAL 380.00 * S * 9.2174D-05 390.00 * S * 1.9313D-04 400.00 * S * 4.1603D-04 410.00 * S * 8.6837D-04 420.00 * 1S * 1.1790D-03 430.00 * + + + + S + + + + + * 1.2815D-03 440.00 * S * 1.2493D-03 450.00 * S * 1.1299D-03 460.00 * S * 7.9125D-04 470.00 * S * 3.0356D-04 480.00 * 1S *-1.3095D-04 490.00 * 1S *-3.6141D-04 500.00 * S *-5.2764D-04 510.00 * S *-5.6269D-04 520.00 * S *-6.9490D-04 530.00 * S + + + + + + + + + *-8.4717D-04 540.00 * S *-7.4786D-04 550.00 *S *-4.1165D-04 560.00 * *-2.0204D-04 570.00 * *-1.3591D-04 580.00 * *-1.4600D-04 590.00 * *-1.6621D-04 600.00 * *-9.4890D-05 610.00 * *-6.6175D-05 620.00 * *-2.6741D-05 630.00 * + + + + + + + + + *-2.1401D-05 640.00 * * 5.3352D-05 650.00 * *-4.9011D-05 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 13 = 6.3127D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.005 0.000 98.818 1.176 390.000 0.000 0.000 0.004 0.000 98.834 1.161 400.000 0.000 0.000 0.004 0.000 98.843 1.153 410.000 0.000 0.000 0.003 0.000 98.838 1.159 420.000 0.000 0.000 0.003 0.000 98.813 1.184 430.000 0.000 0.000 0.004 0.000 98.773 1.223 440.000 0.000 0.000 0.004 0.000 98.724 1.272 450.000 0.000 0.000 0.005 0.000 98.667 1.329 460.000 0.000 0.000 0.006 0.000 98.601 1.393 470.000 0.000 0.000 0.007 0.000 98.519 1.474 480.000 0.000 0.000 0.009 0.000 98.427 1.563 490.000 0.000 0.000 0.012 0.000 98.342 1.646 500.000 0.000 0.000 0.017 0.000 98.265 1.718 510.000 0.000 0.000 0.023 0.000 98.194 1.783 520.000 0.000 0.000 0.030 0.000 98.115 1.855 530.000 0.000 0.000 0.037 0.000 98.016 1.946 540.000 0.000 0.000 0.041 0.000 97.974 1.985 550.000 0.000 0.000 0.036 0.000 98.112 1.852 560.000 0.000 0.000 0.023 0.000 98.358 1.619 570.000 0.000 0.000 0.013 0.000 98.572 1.415 580.000 0.000 0.000 0.008 0.000 98.689 1.303 590.000 0.000 0.000 0.006 0.000 98.738 1.256 600.000 0.000 0.000 0.005 0.000 98.767 1.228 610.000 0.000 0.000 0.005 0.000 98.788 1.207 620.000 0.000 0.000 0.005 0.000 98.807 1.188 630.000 0.000 0.000 0.005 0.000 98.829 1.166 640.000 0.000 0.000 0.005 0.000 98.847 1.147 650.000 0.000 0.000 0.005 0.000 98.852 1.142 1 COMPARISON SPECTRA NUMBER 14 RESIDUAL 380.00 * S *-7.2773D-04 390.00 * S *-4.8016D-04 400.00 * S *-1.1717D-04 410.00 * S * 3.3824D-04 420.00 * S * 7.8716D-04 430.00 * + + + + S + + + + + * 1.0742D-03 440.00 * S * 1.1929D-03 450.00 * S * 1.1068D-03 460.00 * S * 8.9931D-04 470.00 * S * 3.4943D-04 480.00 * 1S *-1.8095D-04 490.00 * S *-6.9094D-04 500.00 * S *-9.4547D-04 510.00 * S *-1.1306D-03 520.00 * S *-1.3221D-03 530.00 * S + + + + + + + + + *-1.4642D-03 540.00 * S *-1.3775D-03 550.00 *S *-9.7611D-04 560.00 * *-6.2955D-04 570.00 * *-5.4641D-04 580.00 * *-5.4994D-04 590.00 * *-5.6781D-04 600.00 * *-5.9527D-04 610.00 * *-6.6569D-04 620.00 * *-6.2547D-04 630.00 * + + + + + + + + + *-6.1925D-04 640.00 * *-5.4377D-04 650.00 * *-4.4593D-04 STANDARD DEVIATION OF ABSORBANCE FOR SOLUTION 14 = 8.5601D-04 PERCENTAGE CONTRIBUTION TO CALCULATED SPECTRA FROM EACH SPECIES PRESENT IN SOLUTION FREE M1 FREE M2 FREE#L1 FREE L2 1 2 380.000 0.000 0.000 0.003 0.000 99.409 0.588 390.000 0.000 0.000 0.002 0.000 99.417 0.581 400.000 0.000 0.000 0.002 0.000 99.422 0.576 410.000 0.000 0.000 0.002 0.000 99.419 0.579 420.000 0.000 0.000 0.002 0.000 99.406 0.592 430.000 0.000 0.000 0.002 0.000 99.387 0.612 440.000 0.000 0.000 0.002 0.000 99.362 0.636 450.000 0.000 0.000 0.002 0.000 99.333 0.665 460.000 0.000 0.000 0.003 0.000 99.300 0.698 470.000 0.000 0.000 0.004 0.000 99.258 0.738 480.000 0.000 0.000 0.005 0.000 99.212 0.783 490.000 0.000 0.000 0.006 0.000 99.169 0.825 500.000 0.000 0.000 0.008 0.000 99.130 0.861 510.000 0.000 0.000 0.012 0.000 99.094 0.894 520.000 0.000 0.000 0.015 0.000 99.054 0.931 530.000 0.000 0.000 0.019 0.000 99.004 0.977 540.000 0.000 0.000 0.020 0.000 98.983 0.997 550.000 0.000 0.000 0.018 0.000 99.053 0.929 560.000 0.000 0.000 0.012 0.000 99.177 0.811 570.000 0.000 0.000 0.006 0.000 99.285 0.708 580.000 0.000 0.000 0.004 0.000 99.344 0.652 590.000 0.000 0.000 0.003 0.000 99.369 0.628 600.000 0.000 0.000 0.003 0.000 99.383 0.614 610.000 0.000 0.000 0.003 0.000 99.394 0.604 620.000 0.000 0.000 0.003 0.000 99.404 0.594 630.000 0.000 0.000 0.003 0.000 99.415 0.583 640.000 0.000 0.000 0.003 0.000 99.424 0.574 650.000 0.000 0.000 0.003 0.000 99.426 0.571